1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethan-1-one

• ChemBase编号: 119261
• 分子式: C24H36BrFO4
• 平均质量: 487.4426432
• 单一同位素质量: 486.17809985
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@](C(C4)F)(C[C@H](CC5)O)Br)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@@](C1)(Br)C(F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C
• InChI: InChI=1S/C24H36BrFO4/c1-13(27)24-19(29-20(2,3)30-24)11-17-15-10-18(26)23(25)12-14(28)6-8-21(23,4)16(15)7-9-22(17,24)5/h14-19,28H,6-12H2,1-5H3/t14-,15+,16-,17-,18?,19+,21+,22-,23-,24+/m0/s1
• InChIKey: FSDYSWOQSSJSKC-XHXDVCEPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-8-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-8-yl]ethanone
• 别名: 1-((2aR,4S,6aR,6bS,8aS,8bS,11aR,12aS,12bS)-2a-bromo-2-fluoro-4-hydroxy-6a,8a,10,10-tetramethylhexadecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)ethanone

登记号

• PubChem SID: 162107461
• PubChem CID: 16394508

理论计算性质

• Acid pKa: 15.206627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9912152
• LogD (pH = 7.4): 3.9912152
• Log P: 3.9912152
• 摩尔折射率: 115.0636 cm^3
• 极化性: 45.845848 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true